Paolo Tosco 72066affe9 - Optimization of UFF and MMFF forcefields (#1218) ...

* - optimization to UFF and MMFF forcefields

* - further optimizations (memset, factoring unnecessary in-loop
  initialization out of the loop, replacing if clause with pre-increment)

* - fixed a couple of stylistic glitches

* - the torsionSmarts parameter in addTorsions() is now a const std::string&

* - implemented the DefaultTorsionBondSmarts singleton using boost::call_once()

2017-01-04 08:33:34 +01:00

..

CrystalFF

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

MMFF

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

UFF

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

Wrap

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

CMakeLists.txt

ETKDG implementation

2015-10-20 13:51:43 +02:00